Metal-doped nanocages (Fe-Si₇₆, Fe-C₇₆, and Fe-Al₃₈N₃₈) as potential catalysts for ozone decomposition to oxygen molecules

Here, the potential of silicon, carbon, and aluminum nitride nanocages (Fe-Si₇₆, Fe-C₇₆, and Fe-Al₃₈N₃₈) for catalyzing the O₃ decomposition is investigated. The possible pathways of O₃ decomposition on Fe-Si₇₆, Fe-C₇₆, and Fe-Al₃₈N₃₈ nanocages by acceptable mechanisms are investigated in gas phase, water, and benzene. Results indicated that the ∆E_adoption and ∆E_formation values of Fe-Si₇₆ nanocage are lower than Fe-C₇₆ and Fe-Al₃₈N₃₈ nanocages. Results indicated that the step 5 of ER pathway with higher G_activation values than other steps is the determining step of O₃ decomposition on Fe-Si₇₆, Fe-C₇₆, and Fe-Al₃₈N₃₈ nanocages. The reaction steps of ER pathway on Fe-Si₇₆, Fe-C₇₆, and Fe-Al₃₈N₃₈ nanocages have negative ∆G_reaction values and so the O₃ decomposition by ER pathway is spontaneous processes in gas phase, water, and benzene. In ER pathway, the two O₂ are released from Fe-Si₇₆, Fe-C₇₆, and Fe-Al₃₈N₃₈ nanocages that the ∆G_reaction of these steps are − 0.038, − 0.040, and − 0.042 eV. The Fe-Al₃₈N₃₈ nanocage is proposed to catalyze the O₃ decomposition processes by ER mechanism with acceptable catalytic activity.